| CAS Number | 52203-73-3 |
| Catalog Number | AG006VNP(AGN-PC-0A38O2) |
| Chemical Name | Benzoic acid, 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)- |
| IUPAC Name | 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzoic acid |
| InChI | InChI=1S/C9H7N3O4/c13-7(14)5-1-3-6(4-2-5)12-8(15)10-11-9(12)16/h1-4H,(H,10,15)(H,11,16)(H,13,14) |
| InChI Key | ZLBYKGYCWFRLGM-UHFFFAOYSA-N |
| MDL Number | MFCD01570954 |
| Molecular Formula | C9H7N3O4 |
| Molecular Weight | 221.1696 |
| SMILES | O=C(O)C1=CC=C(N2C(NNC2=O)=O)C=C1 |
| Synonyms | 4-(3,5-Dioxo-1,2,4-triazolidin-4-yl)benzoic acid,
52203-73-3,
Benzoic acid, 4-(3,5-dioxo-1,2,4-triazolidin-4-yl)-,
SCHEMBL8678747,
CTK1G3127,
DTXSID30712164,
AKOS030589294,
CS-0059964,
4-(3,5-dioxo-1,2,4-triazolidin-4-yl) benzoic acid,
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| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.172g/mol |
| Monoisotopic Mass | 221.044g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 98.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number